#------------------------------------------------------------------------------
#$Date: 2016-03-26 00:18:19 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180071 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/17/7051789.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7051789
loop_
_publ_author_name
'Strasser, Christoph E.'
'Gabrielli, William F.'
'Esterhuysen, Catharine'
'Schuster, Oliver B.'
'Nogai, Stefan D.'
'Cronje, Stephanie'
'Raubenheimer, Helgard G.'
_publ_section_title
;
 Preparation of tris(azolyl)phosphine gold(i) complexes: digold(i)
 coordination and variation in solid state intermolecular interactions
;
_journal_issue                   1
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              138
_journal_paper_doi               10.1039/b709896k
_journal_volume                  32
_journal_year                    2008
_chemical_formula_moiety         'C15 H18 Au Cl N3 P S3'
_chemical_formula_sum            'C15 H18 Au Cl N3 P S3'
_chemical_formula_weight         599.91
_chemical_melting_point          359
_chemical_name_common
'tris(4,5-dimethylthiazol-2-yl)phosphanegold(I) chloride'
_chemical_name_systematic
chlorido[tris(4,5-dimethylthiazol-2-yl)phosphane]gold(I)
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      33
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.9541(15)
_cell_length_b                   11.2941(13)
_cell_length_c                   13.3664(15)
_cell_measurement_reflns_used    6785
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.768
_cell_measurement_theta_min      2.361
_cell_volume                     1955.6(4)
_computing_cell_refinement       'SAINT (Bruker, 2003)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'X-Seed (Barbour, 2001)'
_computing_publication_material  X-Seed
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX CCD area detector'
_diffrn_measurement_method       ω-scans
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0261
_diffrn_reflns_av_sigmaI/netI    0.0293
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            11189
_diffrn_reflns_theta_full        26.81
_diffrn_reflns_theta_max         26.81
_diffrn_reflns_theta_min         2.36
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    8.064
_exptl_absorpt_correction_T_max  0.922
_exptl_absorpt_correction_T_min  0.653
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2002)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.038
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1152
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.01
_refine_diff_density_max         2.831
_refine_diff_density_min         -0.680
_refine_diff_density_rms         0.143
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.519(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     236
_refine_ls_number_reflns         3661
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0255
_refine_ls_R_factor_gt           0.0237
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0384P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0581
_refine_ls_wR_factor_ref         0.0591
_reflns_number_gt                3469
_reflns_number_total             3661
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b709896k.txt
_cod_data_source_block           Compound2d
_cod_database_code               7051789
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x+1/2, y+1/2, z+1/2'
'x+1/2, -y+1/2, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1 Au 0.964089(11) 0.043971(12) 0.57066(3) 0.01617(6) Uani 1 1 d . . .
Cl1 Cl 1.04883(9) -0.13252(10) 0.55878(15) 0.0241(3) Uani 1 1 d . . .
P1 P 0.88009(8) 0.21447(10) 0.58284(13) 0.0167(3) Uani 1 1 d . A .
C32 C 0.6552(5) 0.2937(5) 0.3659(5) 0.0240(13) Uani 1 1 d . . .
S31 S 0.69238(11) 0.34058(12) 0.48285(11) 0.0261(3) Uani 1 1 d . . .
S21 S 0.81264(10) 0.13013(12) 0.79312(11) 0.0234(3) Uani 1 1 d . A .
C33 C 0.7178(4) 0.2034(5) 0.3342(4) 0.0203(12) Uani 1 1 d . . .
N31 N 0.7955(3) 0.1723(4) 0.4013(3) 0.0192(9) Uani 1 1 d . . .
N21 N 0.7377(3) 0.3136(4) 0.7078(3) 0.0206(9) Uani 1 1 d . A .
C22 C 0.7178(4) 0.2062(5) 0.8556(5) 0.0241(13) Uani 1 1 d . . .
C23 C 0.6869(4) 0.3010(5) 0.7969(4) 0.0207(12) Uani 1 1 d . . .
C35 C 0.5608(5) 0.3429(6) 0.3176(5) 0.0305(14) Uani 1 1 d . . .
H16A H 0.5039 0.2864 0.3246 0.046 Uiso 1 1 calc R . .
H16B H 0.5745 0.3569 0.2465 0.046 Uiso 1 1 calc R . .
H16C H 0.5421 0.4177 0.3500 0.046 Uiso 1 1 calc R . .
C25 C 0.6789(5) 0.1679(6) 0.9549(5) 0.0361(15) Uani 1 1 d . . .
H36A H 0.6331 0.2290 0.9822 0.054 Uiso 1 1 calc R . .
H36B H 0.7373 0.1558 1.0004 0.054 Uiso 1 1 calc R . .
H36C H 0.6405 0.0936 0.9477 0.054 Uiso 1 1 calc R . .
C34 C 0.7099(5) 0.1379(5) 0.2369(4) 0.0275(12) Uani 1 1 d . . .
H17A H 0.7768 0.1401 0.2026 0.041 Uiso 1 1 calc R . .
H17B H 0.6574 0.1754 0.1947 0.041 Uiso 1 1 calc R . .
H17C H 0.6905 0.0555 0.2498 0.041 Uiso 1 1 calc R . .
C24 C 0.6039(4) 0.3889(5) 0.8230(4) 0.0242(11) Uani 1 1 d . . .
H37A H 0.6329 0.4510 0.8657 0.036 Uiso 1 1 calc R . .
H37B H 0.5480 0.3484 0.8586 0.036 Uiso 1 1 calc R . .
H37C H 0.5768 0.4245 0.7615 0.036 Uiso 1 1 calc R . .
C31 C 0.7903(4) 0.2355(5) 0.4830(5) 0.0190(13) Uani 1 1 d . . .
C11 C 0.9613(3) 0.3452(4) 0.5852(5) 0.0199(14) Uani 1 1 d D . .
N11A N 0.9980(10) 0.3968(10) 0.5075(9) 0.027(3) Uani 0.75 1 d PD A 2
S11B S 1.0066(13) 0.3991(11) 0.4720(9) 0.033(3) Uani 0.25 1 d PD A 1
N11B N 0.9997(16) 0.4018(15) 0.6557(16) 0.027(3) Uani 0.25 1 d PD A 1
S11A S 1.0060(2) 0.39925(19) 0.6979(2) 0.0259(5) Uani 0.75 1 d PD A 2
C21 C 0.8045(4) 0.2291(5) 0.6952(4) 0.0195(12) Uani 1 1 d . . .
C12 C 1.0745(5) 0.4980(6) 0.6346(5) 0.0309(15) Uani 1 1 d D . .
C13 C 1.0692(5) 0.4923(7) 0.5357(5) 0.0326(16) Uani 1 1 d D A .
C15 C 1.1405(9) 0.5903(8) 0.6876(11) 0.084(4) Uani 1 1 d . A .
H14A H 1.2137 0.5733 0.6757 0.127 Uiso 1 1 calc R . .
H14B H 1.1265 0.5879 0.7596 0.127 Uiso 1 1 calc R . .
H14C H 1.1239 0.6692 0.6616 0.127 Uiso 1 1 calc R . .
C14 C 1.1174(9) 0.5658(8) 0.4546(9) 0.067(3) Uani 1 1 d . . .
H15A H 1.0933 0.6478 0.4603 0.101 Uiso 1 1 calc R A .
H15B H 1.0977 0.5340 0.3892 0.101 Uiso 1 1 calc R . .
H15C H 1.1927 0.5637 0.4615 0.101 Uiso 1 1 calc R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P1 Au1 Cl1 179.34(5) . . ?
C31 P1 C21 104.9(3) . . ?
C31 P1 C11 106.4(2) . . ?
C21 P1 C11 103.1(2) . . ?
C31 P1 Au1 112.33(18) . . ?
C21 P1 Au1 114.1(2) . . ?
C11 P1 Au1 115.07(14) . . ?
C33 C32 C35 128.9(6) . . ?
C33 C32 S31 110.2(4) . . ?
C35 C32 S31 120.6(5) . . ?
C32 S31 C31 89.7(3) . . ?
C22 S21 C21 90.1(3) . . ?
C32 C33 N31 114.6(5) . . ?
C32 C33 C34 126.6(5) . . ?
N31 C33 C34 118.9(5) . . ?
C31 N31 C33 111.3(5) . . ?
C21 N21 C23 111.0(5) . . ?
C23 C22 C25 129.3(5) . . ?
C23 C22 S21 108.5(5) . . ?
C25 C22 S21 122.2(5) . . ?
N21 C23 C22 115.7(5) . . ?
N21 C23 C24 118.5(5) . . ?
C22 C23 C24 125.8(5) . . ?
C32 C35 H16A 109.5 . . ?
C32 C35 H16B 109.5 . . ?
H16A C35 H16B 109.5 . . ?
C32 C35 H16C 109.5 . . ?
H16A C35 H16C 109.5 . . ?
H16B C35 H16C 109.5 . . ?
C22 C25 H36A 109.5 . . ?
C22 C25 H36B 109.5 . . ?
H36A C25 H36B 109.5 . . ?
C22 C25 H36C 109.5 . . ?
H36A C25 H36C 109.5 . . ?
H36B C25 H36C 109.5 . . ?
C33 C34 H17A 109.5 . . ?
C33 C34 H17B 109.5 . . ?
H17A C34 H17B 109.5 . . ?
C33 C34 H17C 109.5 . . ?
H17A C34 H17C 109.5 . . ?
H17B C34 H17C 109.5 . . ?
C23 C24 H37A 109.5 . . ?
C23 C24 H37B 109.5 . . ?
H37A C24 H37B 109.5 . . ?
C23 C24 H37C 109.5 . . ?
H37A C24 H37C 109.5 . . ?
H37B C24 H37C 109.5 . . ?
N31 C31 S31 114.2(4) . . ?
N31 C31 P1 121.3(4) . . ?
S31 C31 P1 124.5(3) . . ?
N11A C11 S11A 114.9(6) . . ?
N11B C11 S11B 110.2(10) . . ?
N11B C11 P1 131.7(10) . . ?
N11A C11 P1 124.8(7) . . ?
S11A C11 P1 119.9(3) . . ?
S11B C11 P1 117.8(5) . . ?
C11 N11A C13 111.0(9) . . ?
C13 S11B C11 86.4(7) . . ?
C11 N11B C12 119.6(16) . . ?
C12 S11A C11 88.4(3) . . ?
N21 C21 S21 114.7(4) . . ?
N21 C21 P1 122.6(4) . . ?
S21 C21 P1 122.7(3) . . ?
C13 C12 C15 121.8(9) . . ?
C13 C12 N11B 96.9(10) . . ?
C15 C12 N11B 141.3(11) . . ?
C13 C12 S11A 116.6(7) . . ?
C15 C12 S11A 121.6(7) . . ?
C12 C13 N11A 108.9(8) . . ?
C12 C13 C14 132.2(8) . . ?
N11A C13 C14 118.9(8) . . ?
C12 C13 S11B 126.7(8) . . ?
C14 C13 S11B 101.1(7) . . ?
C12 C15 H14A 109.5 . . ?
C12 C15 H14B 109.5 . . ?
H14A C15 H14B 109.5 . . ?
C12 C15 H14C 109.5 . . ?
H14A C15 H14C 109.5 . . ?
H14B C15 H14C 109.5 . . ?
C13 C14 H15A 109.5 . . ?
C13 C14 H15B 109.5 . . ?
H15A C14 H15B 109.5 . . ?
C13 C14 H15C 109.5 . . ?
H15A C14 H15C 109.5 . . ?
H15B C14 H15C 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au1 P1 2.2178(11) . ?
Au1 Cl1 2.2812(11) . ?
P1 C31 1.786(6) . ?
P1 C21 1.800(6) . ?
P1 C11 1.813(5) . ?
C32 C33 1.370(8) . ?
C32 C35 1.490(8) . ?
C32 S31 1.718(6) . ?
S31 C31 1.738(5) . ?
S21 C22 1.716(6) . ?
S21 C21 1.725(6) . ?
C33 N31 1.394(7) . ?
C33 C34 1.499(8) . ?
N31 C31 1.306(7) . ?
N21 C21 1.299(7) . ?
N21 C23 1.368(7) . ?
C22 C23 1.386(8) . ?
C22 C25 1.484(8) . ?
C23 C24 1.504(8) . ?
C35 H16A 0.9800 . ?
C35 H16B 0.9800 . ?
C35 H16C 0.9800 . ?
C25 H36A 0.9800 . ?
C25 H36B 0.9800 . ?
C25 H36C 0.9800 . ?
C34 H17A 0.9800 . ?
C34 H17B 0.9800 . ?
C34 H17C 0.9800 . ?
C24 H37A 0.9800 . ?
C24 H37B 0.9800 . ?
C24 H37C 0.9800 . ?
C11 N11B 1.243(17) . ?
C11 N11A 1.282(12) . ?
C11 S11A 1.725(7) . ?
C11 S11B 1.734(11) . ?
N11A C13 1.469(15) . ?
S11B C13 1.579(14) . ?
N11B C12 1.483(19) . ?
S11A C12 1.657(7) . ?
C12 C13 1.325(9) . ?
C12 C15 1.523(12) . ?
C13 C14 1.501(11) . ?
C15 H14A 0.9800 . ?
C15 H14B 0.9800 . ?
C15 H14C 0.9800 . ?
C14 H15A 0.9800 . ?
C14 H15B 0.9800 . ?
C14 H15C 0.9800 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C33 C32 S31 C31 -0.1(5) . . . . ?
C35 C32 S31 C31 174.5(5) . . . . ?
C35 C32 C33 N31 -174.9(6) . . . . ?
S31 C32 C33 N31 -0.8(6) . . . . ?
C35 C32 C33 C34 5.3(10) . . . . ?
S31 C32 C33 C34 179.3(4) . . . . ?
C32 C33 N31 C31 1.6(6) . . . . ?
C34 C33 N31 C31 -178.5(5) . . . . ?
C21 S21 C22 C23 0.2(4) . . . . ?
C21 S21 C22 C25 178.9(5) . . . . ?
C21 N21 C23 C22 1.9(7) . . . . ?
C21 N21 C23 C24 -178.1(5) . . . . ?
C25 C22 C23 N21 -179.8(6) . . . . ?
S21 C22 C23 N21 -1.2(6) . . . . ?
C25 C22 C23 C24 0.1(10) . . . . ?
S21 C22 C23 C24 178.8(5) . . . . ?
C33 N31 C31 S31 -1.7(5) . . . . ?
C33 N31 C31 P1 179.7(4) . . . . ?
C32 S31 C31 N31 1.1(4) . . . . ?
C32 S31 C31 P1 179.6(4) . . . . ?
C21 P1 C31 N31 -141.0(5) . . . . ?
C11 P1 C31 N31 110.2(4) . . . . ?
Au1 P1 C31 N31 -16.6(5) . . . . ?
C21 P1 C31 S31 40.6(4) . . . . ?
C11 P1 C31 S31 -68.3(4) . . . . ?
Au1 P1 C31 S31 165.0(3) . . . . ?
C31 P1 C11 N11B 142.8(12) . . . . ?
C21 P1 C11 N11B 32.7(12) . . . . ?
Au1 P1 C11 N11B -92.1(12) . . . . ?
C31 P1 C11 N11A -42.0(8) . . . . ?
C21 P1 C11 N11A -152.0(8) . . . . ?
Au1 P1 C11 N11A 83.1(8) . . . . ?
C31 P1 C11 S11A 145.2(3) . . . . ?
C21 P1 C11 S11A 35.2(3) . . . . ?
Au1 P1 C11 S11A -89.7(3) . . . . ?
C31 P1 C11 S11B -43.9(7) . . . . ?
C21 P1 C11 S11B -154.0(7) . . . . ?
Au1 P1 C11 S11B 81.2(7) . . . . ?
N11B C11 N11A C13 2.2(13) . . . . ?
S11A C11 N11A C13 -1.0(10) . . . . ?
S11B C11 N11A C13 -160(9) . . . . ?
P1 C11 N11A C13 -174.1(5) . . . . ?
N11B C11 S11B C13 -1.1(10) . . . . ?
N11A C11 S11B C13 17(8) . . . . ?
S11A C11 S11B C13 -5.1(10) . . . . ?
P1 C11 S11B C13 -175.8(5) . . . . ?
N11A C11 N11B C12 -3.6(18) . . . . ?
S11A C11 N11B C12 162(6) . . . . ?
S11B C11 N11B C12 -1.2(16) . . . . ?
P1 C11 N11B C12 172.4(7) . . . . ?
N11B C11 S11A C12 -14(5) . . . . ?
N11A C11 S11A C12 1.5(7) . . . . ?
S11B C11 S11A C12 4.6(7) . . . . ?
P1 C11 S11A C12 175.0(3) . . . . ?
C23 N21 C21 S21 -1.7(6) . . . . ?
C23 N21 C21 P1 176.8(4) . . . . ?
C22 S21 C21 N21 0.9(5) . . . . ?
C22 S21 C21 P1 -177.6(4) . . . . ?
C31 P1 C21 N21 -45.4(5) . . . . ?
C11 P1 C21 N21 65.8(5) . . . . ?
Au1 P1 C21 N21 -168.7(4) . . . . ?
C31 P1 C21 S21 133.0(4) . . . . ?
C11 P1 C21 S21 -115.8(3) . . . . ?
Au1 P1 C21 S21 9.7(4) . . . . ?
C11 N11B C12 C13 3.3(17) . . . . ?
C11 N11B C12 C15 179.6(10) . . . . ?
C11 N11B C12 S11A -169(4) . . . . ?
C11 S11A C12 C13 -1.8(7) . . . . ?
C11 S11A C12 C15 178.5(7) . . . . ?
C11 S11A C12 N11B 7(2) . . . . ?
C15 C12 C13 N11A -178.7(8) . . . . ?
N11B C12 C13 N11A -1.4(11) . . . . ?
S11A C12 C13 N11A 1.6(10) . . . . ?
C15 C12 C13 C14 -1.4(16) . . . . ?
N11B C12 C13 C14 175.8(11) . . . . ?
S11A C12 C13 C14 178.8(7) . . . . ?
C15 C12 C13 S11B 178.1(10) . . . . ?
N11B C12 C13 S11B -4.7(16) . . . . ?
S11A C12 C13 S11B -1.7(15) . . . . ?
C11 N11A C13 C12 -0.3(12) . . . . ?
C11 N11A C13 C14 -178.0(8) . . . . ?
C11 N11A C13 S11B 171(4) . . . . ?
C11 S11B C13 C12 3.9(13) . . . . ?
C11 S11B C13 N11A -6(3) . . . . ?
C11 S11B C13 C14 -176.5(7) . . . . ?
